2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

C20H22F3N4O2P — CID 166057864

IUPAC2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C20H22F3N4O2P/c1-11(13-6-5-7-15(18(13)21)20(22,23)10-28)25-19-14-8-17(30(3,4)29)24-9-16(14)26-12(2)27-19/h5-9,11,28H,10H2,1-4H3,(H,25,26,27)/t11-/m1/s1
InChIKeyIGWFJLNSAHFYLV-LLVKDONJSA-N
MW438.39 g/mol
LogP3.98
Rot. Bonds6

About 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol

2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (PubChem CID 166057864) has the molecular formula C20H22F3N4O2P and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
PubChem CID166057864
Molecular FormulaC20H22F3N4O2P
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(P(C)(C)=O)ncc2n1
InChIInChI=1S/C20H22F3N4O2P/c1-11(13-6-5-7-15(18(13)21)20(22,23)10-28)25-19-14-8-17(30(3,4)29)24-9-16(14)26-12(2)27-19/h5-9,11,28H,10H2,1-4H3,(H,25,26,27)/t11-/m1/s1
InChIKeyIGWFJLNSAHFYLV-LLVKDONJSA-N
XLogP3.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 166073130
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158
1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 174191061
2,2-difluoro-2-[2-fluoro-3-[[[2-methyl-6-[methyl(propan-2-yl)phosphoryl]pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 166073266
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166073121
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2,6,8,8-tetramethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]ethanol
CID 156547605
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257
6-dimethylphosphoryl-N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 175376308
2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
CID 171513064
1-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166057884

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol (CID 166057864) is 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(P(C)(C)=O)ncc2n1.
What is the InChIKey of 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
The InChIKey is IGWFJLNSAHFYLV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F3N4O2P/c1-11(13-6-5-7-15(18(13)21)20(22,23)10-28)25-19-14-8-17(30(3,4)29)24-9-16(14)26-12(2)27-19/h5-9,11,28H,10H2,1-4H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol?
2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol has a molecular weight of 438.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol is sourced from PubChem (CID 166057864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).